ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate

C14H15BrN2O2 — CID 107276176

IUPACethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C#N)c(Br)c1)C1CC1
InChIInChI=1S/C14H15BrN2O2/c1-2-19-14(18)9-17(11-5-6-11)12-4-3-10(8-16)13(15)7-12/h3-4,7,11H,2,5-6,9H2,1H3
InChIKeyYVMRDTXYEDORKV-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.85
Rot. Bonds5

About ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate

ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate (PubChem CID 107276176) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate
PubChem CID107276176
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Nameethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(C#N)c(Br)c1)C1CC1
InChIInChI=1S/C14H15BrN2O2/c1-2-19-14(18)9-17(11-5-6-11)12-4-3-10(8-16)13(15)7-12/h3-4,7,11H,2,5-6,9H2,1H3
InChIKeyYVMRDTXYEDORKV-UHFFFAOYSA-N
XLogP2.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-cyano-N-cyclopropyl-4-methylanilino)acetate
CID 107927296
4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile
CID 107280813
4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile
CID 107280809
ethyl 2-(2-chloro-4-cyano-N-cyclopropylanilino)acetate
CID 63092793
ethyl 2-(4-cyano-N-cyclopropyl-2,6-difluoroanilino)acetate
CID 81285843
ethyl 2-(2-cyano-N-cyclopropyl-3-fluoroanilino)acetate
CID 62005740
ethyl 2-(4-cyano-N,3-dimethylanilino)acetate
CID 81275854
ethyl 2-[(6-cyano-2-pyridinyl)-cyclopropylamino]acetate
CID 64587416
ethyl 2-[cyclopropyl-[2-(ethylcarbamoyl)-4-pyridinyl]amino]acetate
CID 62005920
2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid
CID 62945659
ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate
CID 114901626
2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 107276141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate (CID 107276176) is ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate is CCOC(=O)CN(c1ccc(C#N)c(Br)c1)C1CC1.
What is the InChIKey of ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate?
The InChIKey is YVMRDTXYEDORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-2-19-14(18)9-17(11-5-6-11)12-4-3-10(8-16)13(15)7-12/h3-4,7,11H,2,5-6,9H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate?
ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate has a molecular weight of 323.19 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate is sourced from PubChem (CID 107276176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).